CID 69074

2,4,6-trinitrobenzaldehyde

Structural Information

Molecular Formula
C7H3N3O7
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])C=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3N3O7/c11-3-5-6(9(14)15)1-4(8(12)13)2-7(5)10(16)17/h1-3H
InChIKey
HWFUMAYINFTNSZ-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

80
Patents

240.9971 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00438 151.0
[M+Na]+ 263.98632 177.0
[M-H]- 239.98982 171.4
[M+NH4]+ 259.03092 175.2
[M+K]+ 279.96026 144.1
[M+H-H2O]+ 223.99436 157.1
[M+HCOO]- 285.99530 190.0
[M+CH3COO]- 300.01095 177.9
[M+Na-2H]- 261.97177 160.5
[M]+ 240.99655 161.0
[M]- 240.99765 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe